Multi-scale design of high energy storage performance ferroelectrics by phase-field simulations

This work employs a multi-scale phase-field method to simulate the electrical tree breakdown path evolution, domain switching and dipole response of PZT-based ferroelectric ceramics. The design of core-shell-doping composite structures with high energy storage performance is realized from the grain, ferroelectric domain and dipole scales. The core-shell structure can effectively hinder the breakdown path and enhance the electric breakdown strength. Bound effect of the interface can reduce the domain size and improve the energy storage efficiency. Local field effect generated by element doping can further cut off the correlation of polarizations. The multi-scale material design strategy can break the inverse relationship between the electric breakdown strength and the polarization change. Our work may provide theoretical support for the research and development of high-performance energy storage materials.